FMO DATABASE

FMODB ID: 98RJ2

Calculation Name: 3HCY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HCY

Chain ID: A

ChEMBL ID:

UniProt ID: Q92UP1

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1375434.367785
FMO2-HF: Nuclear repulsion	1317137.451665
FMO2-HF: Total energy	-58296.91612
FMO2-MP2: Total energy	-58466.978943

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.918	-1.312	0.042	-0.621	-1.027	0.001

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.025

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	0	ALA	0	-0.015	0.009	3.702	-0.308	1.223	0.043	-0.609	-0.965	0.001
4	A	1	ILE	0	0.006	-0.031	4.796	0.371	0.446	-0.001	-0.012	-0.062	0.000
5	A	2	GLU	-1	-0.903	-0.943	7.685	-0.783	-0.783	0.000	0.000	0.000	0.000
6	A	3	GLU	-1	-0.813	-0.920	7.442	-1.992	-1.992	0.000	0.000	0.000	0.000
7	A	4	VAL	0	-0.055	-0.024	10.499	0.203	0.203	0.000	0.000	0.000	0.000
8	A	5	TYR	0	-0.005	0.001	11.244	0.153	0.153	0.000	0.000	0.000	0.000
9	A	6	GLU	-1	-0.807	-0.923	12.922	-0.484	-0.484	0.000	0.000	0.000	0.000
10	A	7	ALA	0	0.024	0.030	14.626	0.097	0.097	0.000	0.000	0.000	0.000
11	A	8	THR	0	-0.064	-0.034	16.500	0.093	0.093	0.000	0.000	0.000	0.000
12	A	9	LEU	0	-0.003	0.010	17.052	0.067	0.067	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.882	-0.937	18.220	-0.359	-0.359	0.000	0.000	0.000	0.000
14	A	11	ALA	0	-0.066	-0.036	20.555	0.043	0.043	0.000	0.000	0.000	0.000
15	A	12	ILE	0	-0.019	-0.022	21.187	0.031	0.031	0.000	0.000	0.000	0.000
16	A	13	GLN	0	0.012	0.006	22.948	0.023	0.023	0.000	0.000	0.000	0.000
17	A	14	GLY	0	-0.026	-0.003	25.094	0.022	0.022	0.000	0.000	0.000	0.000
18	A	15	ALA	0	-0.056	-0.040	26.416	0.017	0.017	0.000	0.000	0.000	0.000
19	A	16	LEU	0	-0.030	-0.024	27.208	0.013	0.013	0.000	0.000	0.000	0.000
20	A	17	ASN	0	-0.078	-0.014	29.425	0.007	0.007	0.000	0.000	0.000	0.000
21	A	18	CYS	0	-0.003	-0.004	27.695	0.006	0.006	0.000	0.000	0.000	0.000
22	A	19	ASP	-1	-0.830	-0.896	29.581	-0.150	-0.150	0.000	0.000	0.000	0.000
23	A	20	ARG	1	0.741	0.872	26.291	0.161	0.161	0.000	0.000	0.000	0.000
24	A	21	ALA	0	-0.019	-0.015	23.422	0.010	0.010	0.000	0.000	0.000	0.000
25	A	22	SER	0	-0.015	0.008	20.791	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	23	ILE	0	0.022	0.000	16.964	0.015	0.015	0.000	0.000	0.000	0.000
27	A	24	LEU	0	0.002	0.000	18.412	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	25	LEU	0	0.032	-0.008	14.457	0.000	0.000	0.000	0.000	0.000	0.000
29	A	26	PHE	0	-0.024	-0.015	18.368	0.015	0.015	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.793	-0.860	17.558	-0.188	-0.188	0.000	0.000	0.000	0.000
31	A	28	GLU	-1	-0.917	-0.990	17.381	-0.067	-0.067	0.000	0.000	0.000	0.000
32	A	29	ALA	0	-0.092	-0.029	19.825	0.017	0.017	0.000	0.000	0.000	0.000
33	A	30	GLY	0	-0.025	-0.017	22.118	0.007	0.007	0.000	0.000	0.000	0.000
34	A	31	THR	0	-0.058	-0.031	21.867	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	32	MET	0	-0.103	-0.024	21.071	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	33	ARG	1	0.930	0.962	17.643	0.213	0.213	0.000	0.000	0.000	0.000
37	A	34	PHE	0	0.001	-0.008	18.083	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	35	VAL	0	-0.040	-0.002	13.299	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	36	ALA	0	0.020	0.002	13.802	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	37	ALA	0	-0.017	-0.016	16.261	0.053	0.053	0.000	0.000	0.000	0.000
41	A	38	ARG	1	0.845	0.938	17.665	0.387	0.387	0.000	0.000	0.000	0.000
42	A	39	GLY	0	0.035	0.033	22.307	0.006	0.006	0.000	0.000	0.000	0.000
43	A	40	LEU	0	-0.011	0.000	23.173	0.019	0.019	0.000	0.000	0.000	0.000
44	A	41	SER	0	-0.021	-0.019	23.558	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	42	GLU	-1	-0.901	-0.976	19.708	-0.260	-0.260	0.000	0.000	0.000	0.000
46	A	43	HIS	0	-0.062	-0.020	23.218	0.003	0.003	0.000	0.000	0.000	0.000
47	A	44	TYR	0	0.053	0.021	25.526	0.010	0.010	0.000	0.000	0.000	0.000
48	A	45	GLN	0	-0.016	-0.024	19.606	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	46	ARG	1	0.934	0.957	22.882	0.170	0.170	0.000	0.000	0.000	0.000
50	A	47	ALA	0	-0.063	-0.009	24.499	0.009	0.009	0.000	0.000	0.000	0.000
51	A	48	VAL	0	-0.040	-0.019	25.765	0.010	0.010	0.000	0.000	0.000	0.000
52	A	49	ASP	-1	-0.870	-0.927	22.107	-0.227	-0.227	0.000	0.000	0.000	0.000
53	A	50	GLY	0	-0.037	-0.021	24.600	0.015	0.015	0.000	0.000	0.000	0.000
54	A	51	HIS	0	-0.008	-0.004	26.504	0.000	0.000	0.000	0.000	0.000	0.000
55	A	52	SER	0	0.007	-0.022	26.471	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	53	PRO	0	-0.034	0.004	28.099	0.006	0.006	0.000	0.000	0.000	0.000
57	A	54	TRP	0	-0.062	0.007	26.893	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	55	ILE	0	0.125	0.008	30.184	0.002	0.002	0.000	0.000	0.000	0.000
59	A	56	THR	0	-0.015	-0.044	31.245	0.005	0.005	0.000	0.000	0.000	0.000
60	A	57	GLY	0	0.091	0.037	33.938	0.001	0.001	0.000	0.000	0.000	0.000
61	A	58	ALA	0	-0.037	0.008	28.626	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	59	ASN	0	-0.116	-0.046	29.704	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.942	-0.971	31.679	-0.116	-0.116	0.000	0.000	0.000	0.000
64	A	61	PRO	0	-0.039	0.008	28.622	0.003	0.003	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.897	-0.946	31.341	-0.120	-0.120	0.000	0.000	0.000	0.000
66	A	63	PRO	0	-0.037	-0.042	31.001	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	64	ILE	0	-0.026	0.010	31.736	0.010	0.010	0.000	0.000	0.000	0.000
68	A	65	PHE	0	-0.016	-0.023	32.713	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	66	VAL	0	0.020	0.018	34.780	0.007	0.007	0.000	0.000	0.000	0.000
70	A	67	GLU	-1	-0.910	-0.958	36.172	-0.102	-0.102	0.000	0.000	0.000	0.000
71	A	68	ASN	0	0.058	0.004	38.683	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	69	VAL	0	0.020	0.036	36.211	0.002	0.002	0.000	0.000	0.000	0.000
73	A	70	ASP	-1	-1.008	-1.012	38.523	-0.084	-0.084	0.000	0.000	0.000	0.000
74	A	71	ASP	-1	-0.944	-0.971	41.840	-0.074	-0.074	0.000	0.000	0.000	0.000
75	A	72	ALA	0	-0.038	-0.012	38.125	0.000	0.000	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.959	-0.975	39.127	-0.081	-0.081	0.000	0.000	0.000	0.000
77	A	74	PHE	0	-0.030	-0.021	34.099	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	75	SER	0	-0.010	-0.018	36.585	0.003	0.003	0.000	0.000	0.000	0.000
79	A	76	ARG	1	0.881	0.935	37.839	0.078	0.078	0.000	0.000	0.000	0.000
80	A	77	GLU	-1	-0.893	-0.950	35.513	-0.087	-0.087	0.000	0.000	0.000	0.000
81	A	78	LEU	0	0.029	0.015	31.009	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	79	LYS	1	0.942	0.978	34.044	0.077	0.077	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.932	-0.961	36.567	-0.091	-0.091	0.000	0.000	0.000	0.000
84	A	81	SER	0	0.027	0.011	31.413	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	82	ILE	0	-0.022	0.001	31.864	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	83	VAL	0	0.019	0.010	33.092	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	84	GLY	0	0.004	0.017	35.238	0.000	0.000	0.000	0.000	0.000	0.000
88	A	85	GLU	-1	-0.831	-0.912	28.289	-0.173	-0.173	0.000	0.000	0.000	0.000
89	A	86	GLY	0	-0.037	-0.022	31.965	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	87	ILE	0	-0.051	-0.009	29.138	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	88	ALA	0	-0.004	-0.018	33.603	0.007	0.007	0.000	0.000	0.000	0.000
92	A	89	ALA	0	-0.024	-0.023	34.650	0.006	0.006	0.000	0.000	0.000	0.000
93	A	90	LEU	0	0.000	-0.014	30.157	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	91	GLY	0	-0.013	0.011	30.274	0.011	0.011	0.000	0.000	0.000	0.000
95	A	92	PHE	0	0.012	0.000	27.935	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	93	PHE	0	0.027	0.000	26.158	0.017	0.017	0.000	0.000	0.000	0.000
97	A	94	PRO	0	0.028	0.017	25.263	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	95	LEU	0	-0.025	0.008	19.234	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	96	VAL	0	0.047	0.012	22.899	0.008	0.008	0.000	0.000	0.000	0.000
100	A	97	THR	0	-0.101	-0.114	19.067	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	98	GLU	-1	-1.008	-0.996	22.334	-0.109	-0.109	0.000	0.000	0.000	0.000
102	A	99	GLY	0	0.005	0.033	24.724	0.015	0.015	0.000	0.000	0.000	0.000
103	A	100	ARG	1	1.013	0.995	20.352	0.169	0.169	0.000	0.000	0.000	0.000
104	A	101	LEU	0	0.091	0.062	24.083	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	102	ILE	0	-0.114	-0.041	18.372	0.001	0.001	0.000	0.000	0.000	0.000
106	A	103	GLY	0	0.061	0.003	19.734	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	104	LYS	1	0.841	0.938	21.255	0.217	0.217	0.000	0.000	0.000	0.000
108	A	105	PHE	0	-0.004	0.002	21.432	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	106	MET	0	-0.016	0.021	23.004	0.025	0.025	0.000	0.000	0.000	0.000
110	A	107	THR	0	-0.002	0.001	25.091	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	108	TYR	0	0.050	0.000	24.641	0.019	0.019	0.000	0.000	0.000	0.000
112	A	109	TYR	0	-0.007	-0.019	29.858	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	110	ASP	-1	-0.758	-0.893	32.548	-0.143	-0.143	0.000	0.000	0.000	0.000
114	A	111	ARG	1	0.890	0.935	34.800	0.118	0.118	0.000	0.000	0.000	0.000
115	A	112	PRO	0	0.026	-0.002	37.334	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	113	HIS	1	0.828	0.917	35.200	0.132	0.132	0.000	0.000	0.000	0.000
117	A	114	ARG	1	0.978	1.018	38.248	0.101	0.101	0.000	0.000	0.000	0.000
118	A	115	PHE	0	0.012	-0.016	32.589	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	116	ALA	0	0.037	0.028	37.262	0.005	0.005	0.000	0.000	0.000	0.000
120	A	117	ASP	-1	-0.834	-0.919	36.374	-0.108	-0.108	0.000	0.000	0.000	0.000
121	A	118	SER	0	-0.048	-0.027	35.618	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	119	GLU	-1	-0.893	-0.964	32.445	-0.148	-0.148	0.000	0.000	0.000	0.000
123	A	120	ILE	0	0.045	0.032	31.445	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	121	GLY	0	-0.006	0.000	31.217	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	122	MET	0	-0.010	0.022	29.189	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	123	ALA	0	0.046	0.020	27.280	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	124	LEU	0	0.013	-0.003	26.338	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	125	THR	0	-0.077	-0.048	25.525	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	126	ILE	0	0.022	0.008	21.564	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	127	ALA	0	0.033	0.019	21.798	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	128	ARG	1	0.935	0.962	22.331	0.161	0.161	0.000	0.000	0.000	0.000
132	A	129	GLN	0	-0.011	0.003	18.313	0.013	0.013	0.000	0.000	0.000	0.000
133	A	130	LEU	0	0.037	0.033	16.251	-0.058	-0.058	0.000	0.000	0.000	0.000
134	A	131	GLY	0	0.054	0.037	17.415	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	132	PHE	0	-0.028	-0.029	18.127	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	133	SER	0	-0.029	-0.017	14.043	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	134	ILE	0	0.040	0.026	13.549	-0.113	-0.113	0.000	0.000	0.000	0.000
138	A	135	GLN	0	-0.041	-0.030	14.307	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	136	ARG	1	0.937	0.942	14.485	0.316	0.316	0.000	0.000	0.000	0.000
140	A	137	MET	0	0.037	0.044	9.336	-0.090	-0.090	0.000	0.000	0.000	0.000
141	A	138	ARG	1	0.975	0.995	10.324	0.275	0.275	0.000	0.000	0.000	0.000
142	A	139	ALA	0	-0.056	-0.025	11.690	0.149	0.149	0.000	0.000	0.000	0.000
143	A	140	GLU	-1	-0.746	-0.830	9.677	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	141	TYR	0	-0.031	-0.014	5.087	-0.194	-0.194	0.000	0.000	0.000	0.000
145	A	142	ALA	0	0.015	0.010	8.923	0.204	0.204	0.000	0.000	0.000	0.000
146	A	143	ARG	1	0.834	0.894	12.260	0.056	0.056	0.000	0.000	0.000	0.000
147	A	144	ARG	1	0.782	0.880	7.927	-0.069	-0.069	0.000	0.000	0.000	0.000
148	A	145	GLN	0	-0.030	-0.011	10.998	0.080	0.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)